First principle studies to design the tailored polymeric composites of metal oxide

Abstract

The present thesis is an endeavor to computationally explore the fascinating chemistry of conjugated organic polymers (COPs) and their composites with transition metal oxides (TMOs) for utilization in energy conversion and environmental remediation. It focuses on designing COPs, such aspolythiophene, polyfuran, polyselenophene, polypyrrole, and polyaniline derivatives, by attaching different electron-releasing and -withdrawing side groups to the polymer backbone. These tailored COPs were used as donor materials with a fullerene acceptor in photovoltaic (PV) devices, demonstrating that strong electron-withdrawing groups significantly enhance PV efficiency. Additionally, the thesis designs polymeric composites with TMOs, particularly zinc oxide and zirconium oxide,analyzing their structural, electronic, and optical properties. These composites showed high efficiency in applications such as adsorption, photocatalysis, and sensing of hazardous chemicals, including dyes, heavy metal ions, and toxic gases. By integrating computational insights with experimental studies, this work lays a foundation for future advancements in the practical application of COPs and their composites. newline